[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate

C29H27F3O3 — CID 88963655

IUPAC[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESCCc1ccc(-c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)cc1
InChIInChI=1S/C29H27F3O3/c1-2-17-3-5-19(6-4-17)23-13-14-25(28(32)27(23)31)35-29(33)20-9-7-18(8-10-20)22-12-11-21(15-24(22)30)26-16-34-26/h3-6,11-15,18,20,26H,2,7-10,16H2,1H3
InChIKeyGVSAKRXWEGWKSX-UHFFFAOYSA-N
MW480.53 g/mol
LogP7.28
Rot. Bonds6

About [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate

[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate (PubChem CID 88963655) has the molecular formula C29H27F3O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
PubChem CID88963655
Molecular FormulaC29H27F3O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
SMILESCCc1ccc(-c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)cc1
InChIInChI=1S/C29H27F3O3/c1-2-17-3-5-19(6-4-17)23-13-14-25(28(32)27(23)31)35-29(33)20-9-7-18(8-10-20)22-12-11-21(15-24(22)30)26-16-34-26/h3-6,11-15,18,20,26H,2,7-10,16H2,1H3
InChIKeyGVSAKRXWEGWKSX-UHFFFAOYSA-N
XLogP7.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953463
[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 89124855
[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953335
[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
CID 88964109
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
2-[4-[2-[4-[4-(4-ethylphenyl)-2,3-difluorophenyl]phenyl]ethyl]-3-fluorophenyl]oxirane
CID 89124613
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
CID 91270931
[4-(ethoxymethyl)-2-fluorophenyl] 4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]benzoate
CID 89124813
2-[4-[[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]oxirane
CID 88964208
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 163618585

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate (CID 88963655) is [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate is CCc1ccc(-c2ccc(OC(=O)C3CCC(c4ccc(C5CO5)cc4F)CC3)c(F)c2F)cc1.
What is the InChIKey of [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is GVSAKRXWEGWKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O3/c1-2-17-3-5-19(6-4-17)23-13-14-25(28(32)27(23)31)35-29(33)20-9-7-18(8-10-20)22-12-11-21(15-24(22)30)26-16-34-26/h3-6,11-15,18,20,26H,2,7-10,16H2,1H3.
What are the key properties of [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate?
[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 480.53 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88963655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).